(2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid

C12H23N3O5S2 — CID 88641047

IUPAC(2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid
SMILESCCC(C)[C@H](N)C(=O)[C@](N)(CSSC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O5S2/c1-3-6(2)8(14)9(16)12(15,11(19)20)5-22-21-4-7(13)10(17)18/h6-8H,3-5,13-15H2,1-2H3,(H,17,18)(H,19,20)/t6?,7-,8-,12+/m0/s1
InChIKeyOBYBSLBBRLWCEP-ADEBKYASSA-N
MW353.47 g/mol
LogP-0.50
Rot. Bonds11

About (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid

(2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid (PubChem CID 88641047) has the molecular formula C12H23N3O5S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid
PubChem CID88641047
Molecular FormulaC12H23N3O5S2
Molecular Weight353.47 g/mol
Exact Mass353.11
IUPAC Name(2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid
SMILESCCC(C)[C@H](N)C(=O)[C@](N)(CSSC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O5S2/c1-3-6(2)8(14)9(16)12(15,11(19)20)5-22-21-4-7(13)10(17)18/h6-8H,3-5,13-15H2,1-2H3,(H,17,18)(H,19,20)/t6?,7-,8-,12+/m0/s1
InChIKeyOBYBSLBBRLWCEP-ADEBKYASSA-N
XLogP-0.50
TPSA169.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid with MolForge

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Related Compounds

(2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid
CID 88519440
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 88519448
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
bis((2S,3S)-2-amino-3-methylpentanoic acid);formaldehyde
CID 174851375
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
CID 87090924
CID 87090924
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate
CID 161333292
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid?
The IUPAC name of (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid (CID 88641047) is (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid.
What is the SMILES notation for (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid?
The canonical SMILES for (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid is CCC(C)[C@H](N)C(=O)[C@](N)(CSSC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid?
The InChIKey is OBYBSLBBRLWCEP-ADEBKYASSA-N. The full InChI is InChI=1S/C12H23N3O5S2/c1-3-6(2)8(14)9(16)12(15,11(19)20)5-22-21-4-7(13)10(17)18/h6-8H,3-5,13-15H2,1-2H3,(H,17,18)(H,19,20)/t6?,7-,8-,12+/m0/s1.
What are the key properties of (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid?
(2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid has a molecular weight of 353.47 g/mol, XLogP of -0.50, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2,4-diamino-2-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-5-methyl-3-oxoheptanoic acid is sourced from PubChem (CID 88641047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).